Disordered-MAPI-Phonons
Codes and realisations of disordered Methyl-ammonium within a 1x1x1 cubic lead-halide perovskite structure. These are to provide stochastic realisations of disorder, and the effect on electronic structure, phonon broadening & etc.
A work / dataset in progress.
Raman / disordered phonon study
As used in https://doi.org/10.1039%2Fc6cp03474h . (Figure 7, Figure S9, Figure S10, Figure S11, Note S2.)
The repeat of the Br data is due to using a non well-optimised input (taken from another's project).
Thermodynamically sampled athermal structures
As used in Scott's local-field breaking paper. (Not yet submitted.)